N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine

C42H23NO3S — CID 165004836

About N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine

N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine (PubChem CID 165004836) has the molecular formula C42H23NO3S and a molecular weight of 621.72 g/mol. Its IUPAC name is N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
• PubChem CID: 165004836
• Molecular Formula: C42H23NO3S
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.14
• IUPAC Name: N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine
• SMILES: c1ccc2c(c1)oc1c(N(c3cccc4c3sc3ccccc34)c3cccc4oc5ccc6c7ccccc7oc6c5c34)cccc12
• InChI: InChI=1S/C42H23NO3S/c1-4-18-33-24(10-1)27-13-7-16-31(40(27)45-33)43(32-17-8-14-29-26-12-3-6-21-37(26)47-42(29)32)30-15-9-20-35-38(30)39-36(44-35)23-22-28-25-11-2-5-19-34(25)46-41(28)39/h1-23H
• InChIKey: FIKROZWYAZASDE-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 42.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?

The IUPAC name of N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine (CID 165004836) is N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine.

What is the SMILES notation for N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?

The canonical SMILES for N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine is c1ccc2c(c1)oc1c(N(c3cccc4c3sc3ccccc34)c3cccc4oc5ccc6c7ccccc7oc6c5c34)cccc12.

What is the InChIKey of N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?

The InChIKey is FIKROZWYAZASDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23NO3S/c1-4-18-33-24(10-1)27-13-7-16-31(40(27)45-33)43(32-17-8-14-29-26-12-3-6-21-37(26)47-42(29)32)30-15-9-20-35-38(30)39-36(44-35)23-22-28-25-11-2-5-19-34(25)46-41(28)39/h1-23H.

What are the key properties of N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine?

N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine has a molecular weight of 621.72 g/mol, XLogP of 13.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-4-yl-N-dibenzothiophen-4-yl-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-amine is sourced from PubChem (CID 165004836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).